Halogen Adsorption at an As-Stabilized β2-GaAs (001)-(2 x 4) Surface

被引：5
作者：
Bakulin, A. V. [1 ,2 ]
Kulkova, S. E. [1 ,2 ]
机构：
[1] Russian Acad Sci, Inst Strength Phys & Mat Sci, Siberian Branch, Tomsk 634055, Russia
[2] Natl Res Tomsk State Univ, Tomsk 634050, Russia
来源：
SEMICONDUCTORS | 2016年 / 50卷 / 02期
基金：
俄罗斯基础研究基金会;
关键词：
III-V; AB-INITIO; RECONSTRUCTIONS; DYNAMICS; I-2;
D O I：
10.1134/S1063782616020056
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Halogen (F, Cl, Br, and I) adsorption at an As-stabilized GaAs (001) surface with the beta 2-(2 x 4) reconstruction is studied using the plane-wave projected-augmented wave method. The effect of halogens on the structural and electronic characteristics of the semiconductor surface is analyzed. The T-2' site at the missing row edge is shown to be the energetically most favorable for the adsorption of F, Cl, and Br, whereas I prefers the H-3 site between adjacent arsenic dimers in the third layer from the surface. Ga-halogen bond formation suggests that charge is transferred via the depletion of occupied orbitals of the As-dimer surface atoms, which leads to the weakening of Ga As bonds in the substrate. The weakening of bonds between substrate-surface atoms due to the interaction of halogens with the surface is estimated.
引用
收藏
页码：171 / 179
页数：9
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